Molecular mechanochemistry

Camp RJ, Liles M, Beale J, Saeidi N, Elynn BP, Moore E, Murthy SK, Ruberti JW (2011) Molecular mechanochemistry low frace switch slows enzymatic cleavage of human type I collagtai monmner. J Am Chem Soc 133 4073... 

Herein, we describe the different types of chemical simulatimi methods that can be used to study mechanochemical reactions at molecular and bulk levels, with the goal of providing basic information regarding these simulation techniques. Section 2 focuses on molecular mechanochemistry and describes models that can be used to predict the energies and properties of systems exposed to applied forces. Section 3 provides an overview of techniques used to study bulk systems that are exposed to compressive and shear stresses. Concluding remarks are provided in Sect. 4. 

Molecular mechanochemistry involves subjecting a molecule to F via groups that are external to it An explicit treatment of these external groups can be avoided in calculations by devising a model system that includes an explicit representation of the molecule of interest and adding a set of artificial external points, called pulling points (PPs), at locations around the molecule where the external groups would reside in the real system of interest. The PPs are each connected to atoms called attachment points (APs) within the simulated molecule in a manner that allows F to be applied between the PPs and APs. 

The application of F via external groups, e.g., artificial PPs in SMD simulations or external devices used to manipulate molecules in experiments, leads to changes in the structure of the molecule being subjected to F. If the molecule is subjected to a tensile stress, which is the typical case in molecular mechanochemistry, the... 

Black AL, Lenhardt JM, Craig SL (2011) From molecular mechanochemistry to stress-responsive materials. J Mater Chem 21 1655-1663... 

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